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CeDyAu4

Alexandria ALEX

Alex-ID: agm069254045 · Space group: C2/m (#12)

Basic Information

Formula
CeDyAu4
Alex-ID
agm069254045
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.04
ų
Cell a
5.3125
Å
Cell b
5.3125
Å
Cell c
7.7157
Å
α angle
69.08
°
β angle
110.92
°
γ angle
138.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDyAu4
Ce
1.00 · 16.7%
Dy
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.7524
eV/atom
Corrected total energy
-28.1613
eV
Raw total energy
-28.1613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.9977
Total magnetisation
0.7975
μB

Additional Information

Prototype ID

ABC4_235_spg71

Decomposition

DyAu2 CeAu2

Computed at

2025-03-10 23:27:55

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069254045).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm069254045
data_agm069254045
_cell_length_a     5.31246
_cell_length_b     5.31246
_cell_length_c     7.71568
_cell_angle_alpha  69.08374
_cell_angle_beta   110.91626
_cell_angle_gamma  138.62430
_cell_volume       133.04138
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.83638 0.16362 0.17699 1.00000
  Au2 Au 0.16362 0.83638 0.82301 1.00000
  Au3 Au 0.83334 0.16666 0.66089 1.00000
  Au4 Au 0.16666 0.83334 0.33911 1.00000
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